Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.
This study concerns the removal of a trihydrate antibiotic (Amoxicillin) from synthetically contaminated water by adsorption on modified bentonite. The bentonite was modified using hexadecyl trimethyl ammonium bromide (HTAB), which turned it from a hydrophilic to a hydrophobic material. The effects of different parameters were studied in batch experiments. These parameters were contact time, solution pH, agitation speed, initial concentration (C0) of the contaminant, and adsorbent dosage. Maximum removal of amoxicillin (93 %) was achieved at contact time = 240 min, pH = 10, agitation speed = 200 rpm, initial concentration = 30 ppm, and adsorbent dosage = 3 g bentonite per 1L of pollutant solution. The characterization of the adsorbent, modi
... Show MoreBackground and Objectives: Dyspepsia is a disorder characterized by difficulty in digestion and represents a major health concern. Therefore, it is crucial to identify functional dyspepsia linked to Helicobacter pylori (H. pylori). This research aimed to determine the prevalence of H. pylori among patients with dyspepsia and to examine the potential risk factors associated with the infection. Materials and Methods: From August 14th to September 21st, 2024, a total of 105 patients with dyspepsia, who attended the Central Laboratory of Baghdad Medical City Complex (Iraq), were enrolled in this study. Data on nonsteroidal anti-inflam- matory drugs (NSAIDs), smoking, family history, fasting habits and frequent fast food consumption wer
... Show MoreNew evidence on nanotechnology has shown interest in the creation and assessment of nanoparticles for cancer treatment. Worldwide, a wide range of tumor-targeted approaches are being developed to reduce side effects and boost the efficacy of cancer therapy. One strategy that shows promise is the use of metallic nanoparticles to increase the radio sensitization of the cancer cells while reducing or maintaining the normal tissue complication probability during radiation therapy. In this study, atmospheric plasma was created using argon gas to create Au NPs using the plasma jet scheme, and their ability to induce apoptosis as an anticancer mechanism was tested. Aqueous gold tetrachloride salts (HAuCl4·3H2O) ere used to produce gold nanopartic
... Show MoreProblem of water scarcity is becoming common in many parts of the world. Thus to overcome this problem proper management of water and an efficient irrigation systems are needed. Irrigation with buried vertical ceramic pipe is known as a very effective in management of irrigation water. The two- dimensional transient flow of water from a buried vertical ceramic pipe through homogenous porous media is simulated numerically using the software HYDRUS/2D to predict empirical formulas that describe the predicted results accurately. Different values of pipe lengths and hydraulic conductivity were selected. In addition, different values of initial volumetric soil water content were assumed in this simulation a
... Show MoreAs one type of heating furnaces, the electric heating furnace (EHF) typically suffers from time delay, non-linearity, time-varying parameters, system uncertainties, and harsh en-vironment of the furnace, which significantly deteriorate the temperature control process of the EHF system. In order to achieve accurate and robust temperature tracking performance, an integration of robust state feedback control (RSFC) and a novel sliding mode-based disturbance observer (SMDO) is proposed in this paper, where modeling errors and external disturbances are lumped as a lumped disturbance. To describe the characteristics of the EHF, by using convection laws, an integrated dynamic model is established and identified as an uncertain nonlinear second ord
... Show MoreThe Gas Assisted Gravity Drainage (GAGD) process has become one of the most important processes to enhance oil recovery in both secondary and tertiary recovery stages and through immiscible and miscible modes. Its advantages came from the ability to provide gravity-stable oil displacement for improving oil recovery, when compared with conventional gas injection methods such as Continuous Gas Injection (CGI) and Water – Alternative Gas (WAG). Vertical injectors for CO2 gas were placed at the top of the reservoir to form a gas cap which drives the oil towards the horizontal oil producing wells which are located above the oil-water-contact. The GAGD process was developed and tested in vertical wells to increase oil r
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